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Free energy perturbation (FEP) theory is now widely used as a tool in computational chemistry and biochemistry [91]. It has been applied to detennine differences in the free energies of solvation of two solutes, free energy differences in confonnational or tautomeric fonns of the same solute by mutating one molecule or fonn into the other. Figure A2.3.20 illustrates this for the mutation of CFt OFl CFt CFt [92]. [Pg.515]

Pratt L 1997 Molecular theory of hydrophobic effects Encyclopedia of Computational Chemistry... [Pg.558]

Pratt L R and Hummer G (eds) 1999 Simulation and theory of electrostatic interactions in solution computational chemistry, biophysics and aqueous solutions AlP Conf. Proc. (Sante Fe, NM, 1999) vol 492 (New York American Institute of Physics)... [Pg.558]

Quack M and Troe J 1998 Statisticai adiabatic channei modeis Enoyolopedia of Computational Chemistry ed P v R Schieyer et a/(New York Wiiey) pp 2708-26... [Pg.795]

Quack M 1998 Multiphoton excitation Encyclopedia of Computational Chemistry vol 3, ed P v R Schleyer et al (New York Wiley) pp 1775-91... [Pg.796]

Ortiz J V 1997 The electron propagator picture of molecular electronic structure Computational Chemistry Reviews of Current Trends vo 2, ed J Leszczynski (Singapore World Scientific) pp 1-61... [Pg.2200]

M. Robb, M. Garavelli, M. Olivucci, and F, Bernardi, in Reviews in Computational Chemistry, K. Lipkowitz and D. Boyd, eds., Vol. 15, John Wiley Sons, New York, 2000, pp. 87-146. M. Olivucci, M, Robb, and F. Bernardi, in Conformational analysis of molecules in excited states, Wiley-VCH, New York, 2000, pp. 297-366. [Pg.320]

Mark, A.E. Free energy perturbation calculations. Encyclopaedia of Computational Chemistry, Wiley, New York, (1998) (in press). [Pg.161]

It was reahzed quite some decades ago that the amount of information accumulated by chemists can, in the long run, be made accessible to the scientific community only in electronic form in other words, it has to be stored in databases. This new field, which deals with the storage, the manipulation, and the processing of chemical information, was emerging without a proper name. In most cases, the scientists active in the field said they were working in "Chemical Information . However, as this term did not make a distinction between librarianship and the development of computer methods, some scientists said they were working in "Computer Chemistry to stress the importance they attributed to the use of the computer for processing chemical information. However, the latter term could easily be confused with Computational Chemistry, which is perceived by others to be more limited to theoretical quantum mechanical calculations. [Pg.4]

P.G. Mezey, Molecular surfaces, in Reviews in Computational Chemistry, K. Lipko-witz, D. Boyd (Eds.), VCH, Weinheim, 1990, pp. 265-294. [Pg.161]

N.B. Chapman, J. Shorter (Eds.), Advances in Linear Free Energy Relationships, Plenum Press, London, 1972. po] N.B. Chapman, J. Shorter (Eds.), Correlation Analysis in Chemistry, Plenum Press, London, 1978. pi] J. Shorter, Linear Free Energy Relationships (LEER), in Encyclopedia of Computational Chemistry, Vol. 2, P.v.R. Schleyer, N.L. Ailinger, T. Clark,... [Pg.201]

Monographs, reference books, and encyclopedias, e.g., Ullmann s Encyclopedia of Industrial Chemistry, the Kirk-Othmer Encyclopedia of Chemical Technology, or the Encyclopedia of Computational Chemistry are included in this type of literature, which is furthest from the primary literature as concerns time and content. In most cases, tertiary literature summarizes a topic with information from different sources, and additionally evaluates the contents. [Pg.239]

There are several excellent publications in the literature which compare force fields, their apphcation areas, and their pros and cons [1-5]. Available force field parameters are published in a comprehensive and very extensive form, e.g., within the R views in Computational Chemistry series [6, 7j. [Pg.349]

I. Pettersson, T. Liljefors, Molecular mechanics calculated conformational energies of organic molecules a comparison of force fields, in Reviews in Computational Chemistry, Vbl. 9,... [Pg.356]

W L. Jorgensen, OPLS force fields, in 77ie Encydopedia of Computational Chemistry, Vol. 3, P. v. R. Schleyer,... [Pg.358]

D.R. Ripoll, H.A. Scheraga, ECEPP Empirical Conformational Energy Program for Peptides, in The Encyclopedia of Computational Chemistry, Vol. 2,... [Pg.358]


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See also in sourсe #XX -- [ Pg.4 ]

See also in sourсe #XX -- [ Pg.724 ]




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